Department of Physical Chemistry

Address:Circuito Exterior s/n, Ciudad Universitaria. District Coyoacán. ZIP Code 04510 Mexico City. Mexico

Telephone: +52 (55) 56 22 47 70 . Ext: 46614
Fax: +52 (55) 56-16-22-17



Karina Martinez-Mayorga earned her Bachelor of Science in Chemistry in 1998 and her Ph.D. in 2005 with Professor Gabriel Cuevas, both from the National Autonomous University of Mexico (Universidad Nacional Autonoma de Mexico-UNAM) in Mexico City. During her doctoral studies, she participated in research visits with Professor Jesus Jimenez-Barbero in Madrid, Spain, and instructed in the School of Chemistry at UNAM and La Salle University. In February 2005, Dr. Martinez-Mayorga joined the group of Professor Michael F. Brown at the University of Arizona as a postdoctoral fellow, conducting experimental and computational research on membrane proteins and membrane lipids.  In August 2007, she joined the Torrey Pines Institute for Molecular Studies in Florida as Assistant Member.


Dr. Martínez-Mayorga´s research focuses on the development of structural models to understand molecular recognition processes employing computational and spectroscopic techniques. Current areas of interest include the development of antiparasitic and analgesic agents. In addition, Dr. Martínez-Mayorga´s lab is employing computational methods to investigate the potential role of flavor chemicals as bioactive molecules.




    • General chemistry lab, School of Chemistry, National Autonomous University of Mexico, Mexico City
    • General chemistry, analytical chemistry lab, kinetics lab, La Salle University, Mexico City

Posdoctoral fellows

          Austin B. Yongye, Kendall Byler, Thomas Caulfield

Undergrad student


    • Veronica Leiva Novoa: graduated in 2004


Thesis reviewer


    • Ph. D. thesis evaluator. Title: “MOLSDOCK: Applications of the molecular docking algorithm using mutually orthogonal Latin squares” by S. Nehru Viji. University of Madras, Tamil Nadu, India

Outreach activities

 Reviewer for grant proposal applications: National Council of Science and Technology (CONACyT), Austrian Science Fund (FWF), and Czech Science Foundation.

Reviewer for Scientific Journals.

“Taller de Modelado Molecular”, Universidad Autónoma Metropolitana, Unidad Xochimilco, Mexico City. Mexico, September 29th, 2011.

Indian River State College, Port St. Lucie, FL, 9th annual Youth Summit, March 13th, 2010.

St. Lucie County Regional Science and Engineering Fair, Harvent L. Fenn Center, Fort Pierce, FL, February 1, 2011. 



    • Member of the National System of Research, Mexico (SNI-CONACyT), level II.
    • Presentation of the press conference “Good mood foods: Some flavors in some foods resemble a prescription mood stabilizer” at the 244th American Chemical Society National Meeting & Exposition in Philadelphia PA, with approximately 14,700 commentaries and news online.
    • Travel award granted by the Agricultural and Food Chemistry Division of the American Chemical Society to participate in the “Young Scientist Award Symposium” August 21, 2012.
    • Award granted by Robertet Flavors, Inc. 2011, 2012.
    • Antonio Caso Medal postulate for PhD, studies. National Autonomous University of Mexico, 2005.
    • Outstanding Teacher, La Salle University, 2004.
    • Science and Technology National Council Fellowship at the National Autonomous University of Mexico, PhD studies, January 01, 2001- Dec 31, 2003.



Chaker, L.; Yongye, A. B.; Nefzi, A.; Martinez-Mayorga, K. “Prediction of the experimental regioselectivity of C60 fullerene bis-adductsJ. Phys. Org. Chem. 2012, 25, 94-901.

Yongye, A. B.; Calle, L.; Arda, A.; Jimenez-Barbero, J.; Andre, S.; Gabius, H.-J.; Martinez-Mayorga, K.; Cudic, M. “Binding recognition of Thomsen-Friedenrich antigen by chicken Galectin-3” Biochemistry 2012, 51, 7278-7289.

Lopez-Vallejo, F.; Martinez-Mayorga, K. “Furin inhibitors: Importance of the positive formal charge and beyondBioorg. Med. Chem 2012, 20, 4462-4471.

Byler, K.; Brito-Arias, M.; Marquez-Navarro, A.; Nogueda-Torres, B.; Torres, L. G.; Martinez-Mayorga,K.Identification of benzoylisoquinolines as potential anti-Chgas agents2012, Bioor. Med. Chem. 2012, 20, 2587-2594.

Vivoli, M. Caulfield, T. R.; Martinez-Mayorga, K.; Johnson, A. T.; Jiao, G-S, Lindberg, I. “Inhibition of PC1/3 and PC2 by 2,5-dideoxystreptamine derivatives” Mol. Pharmacol. 2012, 81, 440-454.

Martinez-Mayorga, K.; Peppard, T.; Yongye, A. B.; Santos, R.; Giulianotti, M.; Medina-Franco, J. M. “Characterization of a comprehensive flavor database” J. Chemometrics 2011, 25, 550-560.

Lopez-Vallejo, F.’ Peppard T. L.; Medina-Franco. J. L.; Martinez-Mayorga, K. “Computational Methods for the discovery of Mood disorder therapy” Expert Opin. Drug Discovery 2011, 6, 1227-1245.

Struts, A.V.; Salgado, G. F.; Martinez-Mayorga, K.; Brown, M. F. “Retinal Dynamics Underlie Inverse-Agonist to Agonist Switch in Rhodopsin Activation” Nat. Struct. Mol. Biol. 2011, 18, 392-394.

Yongye, A. B.; Bender, A.; Martínez-Mayorga, K. “Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble” J. Comput.-Aided Mol. Des. 2010, 24, 675-686.

Yongye, B. A.; Appel, J. R.; Giulianotti, M. A.; Colette, T. D.; Medina-Franco, J. L.; Nefzi, A.; Houghten, R. A.; Martínez-Mayorga, K. “Identification, Structure Activity Relationships and Molecular Modeling of Potent Triamine and Piperazine Opioid Ligands” Bioorg. Med. Chem, 2009, 17, 5583-5597.

Yongye, B. A.; Li, Y.; Giulianotti, M. A.; Yu. Y.; Houghten, R. A.; Martínez-Mayorga, K. “Modeling of Peptides Containing D-Amino Acids: Implications on Cyclization” J. Comput.-Aided Mol. Des. 2009, 23, 677-689.

Mahalingam, M.; Martínez-Mayorga, K.; Brown, M. F.; Vogel, R. “Two protonation switches control rhodopsin activation in membranes” Proc. Natl. Acad. Sci., 2008, 105, 17795-17800.

Martínez-Mayorga, K.; Medina-Franco, J. L.; Giulianotti, M. A.; Pinilla, C.; Dooley, C. T.; Appel, J. R.; Houghten, R. A. “Conformation-Opioid Activity Relationships of Bicylcic Guanidines from 3D Similarity Analysis” Bioorg. Med. Chem., 2008 16, 5932-5938.

Martínez-Mayorga, K.; Pitman, M. C.; Groessfield, A.; Feller, S. E.; Brown, M. F. “Retinal Counterion Switch Mechanism in Vision Evaluated by Molecular Simulations” J. Am. Chem. Soc. 2006, 128, 16502-16503.

Cuevas, G.; Martínez-Mayorga, K.; Fernandez-Alonso, M. del. C.; Jiménez-Barbero, J.; Perrin, C. L.; Juaristi, E.; López-Mora, N. “The Origin of One-Bond C-H Coupling Constants in OCH Fragments: Not Primarily nO ® *CH Delocalization” Angew. Chem. Int. Ed. Engl. 2005, 44, 2360-2364.

Martínez-Mayorga, K.; Juaristi, E.; Cuevas, G. “Manifestation of Steroelectronic Effects on the Calculated Carbon-Hydrogen Bond Lengths and One Bond 1JC-H NMR Coupling Constants. Relative Acceptor Ability of the Carbonyl Group (C=O), Thiocarbonil (C=S), and Methylidene (C=CH2) Groups Towards C-H Donor Bonds” J. Org. Chem. 2004, 69, 7266-7276.

Martínez-Mayorga, K.; Medina-Franco, J. L.; Mari, S.; Cañada, F. J.; Rodríguez-García, E.; Vogel, P.; Li, H.; Bleriot, Y.; Sinaÿ, P.; and Jiménez-Barbero, J. “The conformational behavior of novel glycosidase inhibitors with substituted azepan structures. A NMR and modeling study” Euro. J. Org. Chem. 2004, 4119-4129.

Book chapters

Yongye, A. B.; Martinez-Mayorga, K. “Molecular Aspects of opioid receptors and opioid receptors painkillers” in “Pain Management” Gabor B. Racz and Carl E. Noe (Eds.) ISBN: 978-953-307-813-7, InTech Available from:

Martinez-Mayorga Karina, Medina-Franco, Jose Luis “Chemoinformatics: Applications in Food Chemistry” in “Advances in Food and Nutrition Research” Steve Taylor (Ed.) Vol. 58 Burlington: Academic Press - Elsevier Inc. 2009, pp. 33-56.





Made in Mexico, all rights reserved 2009 - 2012. This page can be reproduced for non-profit purposes, with the proviso that it cannot be altered, and that it quotes the complete source and electronic address. Otherwise it requires prior written permission from the institution. Dr. Karina Martínez Mayorga.
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